41 Uracil ... Pentane (2.00)From Dataset: S66x8: Dissociation curves for the S66 datasetDataset reference: Řezáč, J., Riley, K.E., Hobza, P., J. Chem. Theory Comput. (2011), DOI: 10.1021/ct2002946 Optimization level: MP2/cc-pVTZ (intermolecular distance scaled by 2.0) Tags: dispersion Structure:
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N -0.208904778 -0.964582623 0.534761041 H -0.224150986 -1.973109396 0.605083859 C -1.446342078 -0.344581120 0.306658576 O -2.461236755 -1.010791610 0.197891960 C -1.357782195 1.103185589 0.228143785 H -2.256572142 1.667730712 0.049847314 C -0.163003197 1.709892571 0.381126322 H -0.046290462 2.782445909 0.333349682 N 0.985452099 1.000824122 0.611206364 H 1.867559779 1.466927772 0.744784302 C 1.027020915 -0.379170109 0.712647232 O 2.049196699 -0.997395477 0.937259786 C 1.411089673 2.392028907 7.265369789 H 0.980241059 2.703077602 6.312587222 H 0.776855762 2.797462028 8.053617440 H 2.393969699 2.852476319 7.358491275 C 1.484106137 0.873157957 7.354888130 H 1.914489781 0.583595101 8.316179085 H 2.158695729 0.481997406 6.589769965 C 0.119320947 0.214991305 7.200071371 H -0.551923313 0.583867115 7.981690612 H -0.328149922 0.525256322 6.250171145 C 0.175609885 -1.305695246 7.259706867 H 0.599215381 -1.608125661 8.220343054 H 0.867131628 -1.667574185 6.495204439 C -1.193673037 -1.947568456 7.075933216 H -1.632052032 -1.674110773 6.115747707 H -1.136734244 -3.034336843 7.119990404 H -1.881635815 -1.619222473 7.855166263 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.21 |